ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)

C52H62N8O2 — CID 162067011

IUPACethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)
SMILESC.C.C.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.CC.CN.C[N+](=O)[O-]
InChIInChI=1S/3C15H12N2.C2H6.CH3NO2.CH5N.3CH4/c3*1-2-6-12(7-3-1)10-11-15-13-8-4-5-9-14(13)16-17-15;1-2;1-2(3)4;1-2;;;/h3*1-11H,(H,16,17);1-2H3;1H3;2H2,1H3;3*1H4/b3*11-10+;;;;;;
InChIKeyZAOXTHJYLBFKEI-HYUBCDHISA-N
MW831.12 g/mol
LogP13.60
Rot. Bonds6

About ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)

ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole) (PubChem CID 162067011) has the molecular formula C52H62N8O2 and a molecular weight of 831.12 g/mol. Its IUPAC name is ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole).

Molecular Properties

Compound Nameethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)
PubChem CID162067011
Molecular FormulaC52H62N8O2
Molecular Weight831.12 g/mol
Exact Mass830.50
IUPAC Nameethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)
SMILESC.C.C.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.CC.CN.C[N+](=O)[O-]
InChIInChI=1S/3C15H12N2.C2H6.CH3NO2.CH5N.3CH4/c3*1-2-6-12(7-3-1)10-11-15-13-8-4-5-9-14(13)16-17-15;1-2;1-2(3)4;1-2;;;/h3*1-11H,(H,16,17);1-2H3;1H3;2H2,1H3;3*1H4/b3*11-10+;;;;;;
InChIKeyZAOXTHJYLBFKEI-HYUBCDHISA-N
XLogP13.60
TPSA155.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 513.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Di-mu-methanolato-kappa^4^O:O-bis[bis(3-methyl-5-phenyl-1H-pyrazole-kappaN^2^)(nitrato-kappaO)copper(II)]
CID 139083477
CID 139090023
CID 139090023
3-phenyl-6-[4-(3-phenyl-1H-indazol-6-yl)-2,5-dipropylphenyl]-1H-indazole
CID 59181226
1H-indazol-4-amine;1H-indazole-4-diazonium;1H-indazol-4-ylboronic acid;2-methyl-3-nitroaniline;4-nitro-1H-indazole;trifluoroborane;fluoride
CID 158261458
1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole
CID 158313119
3-(4-fluorophenyl)-1H-indazol-5-amine;3-(4-fluorophenyl)-5-nitro-1H-indazole
CID 158370037
1-ethyl-5-nitro-3-propylindazole;1-ethyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 160253450
3-ethyl-2H-indazole;3-ethyl-1-methylindazol-5-amine;3-ethyl-1-methyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 160312299
1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole
CID 160749985
1,3-dimethylindazol-6-amine;1,3-dimethyl-6-nitroindazole;3-methyl-6-nitro-2H-indazole
CID 161532554
3-[(2-fluorophenyl)methyl]-2H-indazol-5-amine;3-[(2-fluorophenyl)methyl]-5-nitro-2H-indazole
CID 161879177
CID 139188356
CID 139188356

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)?
The IUPAC name of ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole) (CID 162067011) is ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole).
What is the SMILES notation for ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)?
The canonical SMILES for ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole) is C.C.C.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.C(=C/c1n[nH]c2ccccc12)\c1ccccc1.CC.CN.C[N+](=O)[O-].
What is the InChIKey of ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)?
The InChIKey is ZAOXTHJYLBFKEI-HYUBCDHISA-N. The full InChI is InChI=1S/3C15H12N2.C2H6.CH3NO2.CH5N.3CH4/c3*1-2-6-12(7-3-1)10-11-15-13-8-4-5-9-14(13)16-17-15;1-2;1-2(3)4;1-2;;;/h3*1-11H,(H,16,17);1-2H3;1H3;2H2,1H3;3*1H4/b3*11-10+;;;;;;.
What are the key properties of ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole)?
ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole) has a molecular weight of 831.12 g/mol, XLogP of 13.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;methane;nitromethane;tris(3-[(E)-2-phenylethenyl]-1H-indazole) is sourced from PubChem (CID 162067011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).